Secalonic acid F1
PubChem CID
139589452
Structure
Molecular Formula
Synonyms
- Secalonic acid F1
- CHEMBL5207648
- methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
- Secalonate F1
- 10a,10'a-Dimethyl (5S,5'r,6S,6's,10ar,10'ar)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-(2,4'-bixanthene)-10a,10'a-dicarboxylic acid
Molecular Weight
638.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2024-12-07
Description
Secalonic acid F1 is a member of xanthenes.
Secalonic acid F1 has been reported in Aspergillus with data available.
Chemical Structure Depiction
methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33,36-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MWYDTJPKJVWDTM-XIBZLVKHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@H]([C@@]6(O5)C(=O)OC)O)C)O)O[C@]2([C@H]1O)C(=O)OC)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C32H30O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- Secalonic acid F1
- CHEMBL5207648
- methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
- Secalonate F1
- 10a,10'a-Dimethyl (5S,5'r,6S,6's,10ar,10'ar)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-(2,4'-bixanthene)-10a,10'a-dicarboxylic acid
- 10a,10'a-Dimethyl (5S,5'r,6S,6's,10ar,10'ar)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,4'-bixanthene]-10a,10'a-dicarboxylic acid
- methyl (3S,4S,4aR)-7-((5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl)-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
- CHEBI:226348
- BDBM50601437
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
638.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
638.16355563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
638.16355563 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
227Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1400
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBISecalonic acid F1https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:226348
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Secalonic acid F1https://www.wikidata.org/wiki/Q105173862LOTUS Treehttps://lotus.naturalproducts.net/
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsSecalonic acid F1https://www.npatlas.org/explore/compounds/NPA021669The Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- WikidataSecalonic acid F1https://www.wikidata.org/wiki/Q105173862
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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